CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192683_p7 (2535103)

Formula C₂₆H₂₅FN₃O₂S

MW 462.56

InChIKey NKCYOTLIAJAWGP-AQXONDHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 5.9863

PSA 64.78

MR 132.299

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.63037

PM7_Total_Energy_ev -5314.11081

PM7_Electronic_Energy_ev -48769.79398

PM7_Dipole_Debye 17.89544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.708

PM7_LUMO_Energy_ev -3.626

PM7_COSMO_Area_square_ang 429.57

PM7_COSMO_Volue_cubic_ang 547.98

PM7_Electron_Affinity_ev 3.626

PM7_Ionization_Energy_ev 11.708

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -7.667

PM7_Electronigativity_ev 7.667

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 7.2733097005691665

OPENEYE_Name (5~{R})-3-(2-fluorophenyl)-5-methyl-2-[[3-(3-methylsulfonylphenyl)phenyl]methyl]-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium

SMILES c1ccc(c(c1)c2c3c(nn2Cc4cccc(c4)c5cccc(c5)S(=O)(=O)C)C[NH+](C3)C)F

Canonical_SMILES C[N@H+]1Cc2c(C1)c(n(n2)Cc1cccc(c1)c1cccc(c1)S(=O)(=O)C)c1ccccc1F

InChI 1/C26H24FN3O2S/c1-29-16-23-25(17-29)28-30(26(23)22-11-3-4-12-24(22)27)15-18-7-5-8-19(13-18)20-9-6-10-21(14-20)33(2,31)32/h3-14H,15-17H2,1-2H3/p+1/fC26H25FN3O2S/h29H/q+1

InChI_3D 1S/C26H24FN3O2S/c1-29-16-23-25(17-29)28-30(26(23)22-11-3-4-12-24(22)27)15-18-7-5-8-19(13-18)20-9-6-10-21(14-20)33(2,31)32/h3-14H,15-17H2,1-2H3/p+1

AuxInfo 1/1/N:24,25,1,2,3,4,8,6,7,10,5,9,11,12,26,22,23,17,13,14,19,15,16,18,21,20,32,27,29,28,30,31,33/E:(31,32)/F:m/E:m/CRV:33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s3;s2;s4;;;s6d11;s7d12s13;d5;;d8s11;d9s15;d10s12;s15d16;s16;s16;s21;;;s17;d21;s20s26s27;s22s23s24;;;s18;s19s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;/rC:-.9844,2.9275,0;-.312,3.6678,0;-3.5215,-.8321,0;-5.4928,2.6514,0;-.685,1.9733,0;-4.0102,.0404,0;-4.9965,1.7832,0;-2.5163,-.8422,0;.6697,3.4517,0;-4.984,3.5183,0;-2.4988,.8927,0;-3.4877,2.64,0;-3.504,.9028,0;-3.9965,1.7731,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;.979,2.4953,0;-3.9788,3.517,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.3786,-1.1981,0;-4.335,4.8856,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-2.9664,5.2419,0;-2.6102,3.8732,0;1.9557,2.2804,0;-3.4726,4.3794,0;-1.4727,3.0349,0;-.4638,4.1442,0;-3.7764,-1.2622,0;-5.9928,2.6543,0;-1.0227,1.6046,0;-4.5102,.0454,0;-5.2496,1.352,0;-2.272,-1.2784,0;1.0058,3.8218,0;-5.2321,3.9524,0;-2.2458,1.3239,0;-2.9877,2.635,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-4.5881,4.4544,0;-4.0819,5.3168,0;-4.7663,5.1387,0;-.9949,.51,0;-1.005,-.4899,0;3.4572,.3121,0;

Duplicates CHEMBL5192683_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192683_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192683_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192683_p7.sdf

Formula	C₂₆H₂₅FN₃O₂S
MW	462.56
InChIKey	NKCYOTLIAJAWGP-AQXONDHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	5.9863
PSA	64.78
MR	132.299
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.63037
PM7_Total_Energy_ev	-5314.11081
PM7_Electronic_Energy_ev	-48769.79398
PM7_Dipole_Debye	17.89544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.708
PM7_LUMO_Energy_ev	-3.626
PM7_COSMO_Area_square_ang	429.57
PM7_COSMO_Volue_cubic_ang	547.98
PM7_Electron_Affinity_ev	3.626
PM7_Ionization_Energy_ev	11.708
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-7.667
PM7_Electronigativity_ev	7.667
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	7.2733097005691665
OPENEYE_Name	(5~{R})-3-(2-fluorophenyl)-5-methyl-2-[[3-(3-methylsulfonylphenyl)phenyl]methyl]-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium
SMILES	c1ccc(c(c1)c2c3c(nn2Cc4cccc(c4)c5cccc(c5)S(=O)(=O)C)C[NH+](C3)C)F
Canonical_SMILES	C[N@H+]1Cc2c(C1)c(n(n2)Cc1cccc(c1)c1cccc(c1)S(=O)(=O)C)c1ccccc1F
InChI	1/C26H24FN3O2S/c1-29-16-23-25(17-29)28-30(26(23)22-11-3-4-12-24(22)27)15-18-7-5-8-19(13-18)20-9-6-10-21(14-20)33(2,31)32/h3-14H,15-17H2,1-2H3/p+1/fC26H25FN3O2S/h29H/q+1
InChI_3D	1S/C26H24FN3O2S/c1-29-16-23-25(17-29)28-30(26(23)22-11-3-4-12-24(22)27)15-18-7-5-8-19(13-18)20-9-6-10-21(14-20)33(2,31)32/h3-14H,15-17H2,1-2H3/p+1
AuxInfo	1/1/N:24,25,1,2,3,4,8,6,7,10,5,9,11,12,26,22,23,17,13,14,19,15,16,18,21,20,32,27,29,28,30,31,33/E:(31,32)/F:m/E:m/CRV:33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s3;s2;s4;;;s6d11;s7d12s13;d5;;d8s11;d9s15;d10s12;s15d16;s16;s16;s21;;;s17;d21;s20s26s27;s22s23s24;;;s18;s19s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;/rC:-.9844,2.9275,0;-.312,3.6678,0;-3.5215,-.8321,0;-5.4928,2.6514,0;-.685,1.9733,0;-4.0102,.0404,0;-4.9965,1.7832,0;-2.5163,-.8422,0;.6697,3.4517,0;-4.984,3.5183,0;-2.4988,.8927,0;-3.4877,2.64,0;-3.504,.9028,0;-3.9965,1.7731,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;.979,2.4953,0;-3.9788,3.517,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.3786,-1.1981,0;-4.335,4.8856,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-2.9664,5.2419,0;-2.6102,3.8732,0;1.9557,2.2804,0;-3.4726,4.3794,0;-1.4727,3.0349,0;-.4638,4.1442,0;-3.7764,-1.2622,0;-5.9928,2.6543,0;-1.0227,1.6046,0;-4.5102,.0454,0;-5.2496,1.352,0;-2.272,-1.2784,0;1.0058,3.8218,0;-5.2321,3.9524,0;-2.2458,1.3239,0;-2.9877,2.635,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-4.5881,4.4544,0;-4.0819,5.3168,0;-4.7663,5.1387,0;-.9949,.51,0;-1.005,-.4899,0;3.4572,.3121,0;
Duplicates	CHEMBL5192683_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192683_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192683_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192683_p7.sdf